(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C31H35ClN4O2 — CID 11214733

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C31H35ClN4O2/c1-2-23-7-5-6-10-29(23)35-15-17-36(18-16-35)31(38)28(19-22-11-13-26(32)14-12-22)34-30(37)27-20-24-8-3-4-9-25(24)21-33-27/h3-14,27-28,33H,2,15-21H2,1H3,(H,34,37)/t27-,28-/m1/s1
InChIKeyWYESQGRQMVSACX-VSGBNLITSA-N
MW531.10 g/mol
LogP3.99
Rot. Bonds7

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11214733) has the molecular formula C31H35ClN4O2 and a molecular weight of 531.10 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11214733
Molecular FormulaC31H35ClN4O2
Molecular Weight531.10 g/mol
Exact Mass530.24
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C31H35ClN4O2/c1-2-23-7-5-6-10-29(23)35-15-17-36(18-16-35)31(38)28(19-22-11-13-26(32)14-12-22)34-30(37)27-20-24-8-3-4-9-25(24)21-33-27/h3-14,27-28,33H,2,15-21H2,1H3,(H,34,37)/t27-,28-/m1/s1
InChIKeyWYESQGRQMVSACX-VSGBNLITSA-N
XLogP3.99
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.10
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11214733) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WYESQGRQMVSACX-VSGBNLITSA-N. The full InChI is InChI=1S/C31H35ClN4O2/c1-2-23-7-5-6-10-29(23)35-15-17-36(18-16-35)31(38)28(19-22-11-13-26(32)14-12-22)34-30(37)27-20-24-8-3-4-9-25(24)21-33-27/h3-14,27-28,33H,2,15-21H2,1H3,(H,34,37)/t27-,28-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 531.10 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11214733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).